GENERAL INFO

Title: /DMSO/SP Zn-L-2OCN_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320766
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C14H17BrN6O3Zn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000 Å
Dielectric Constant (EPSL) 46.70000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1253.80855211
COSMO surface volume: 2746.16397764

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -220.950067 eV
Kinetic Energy 301.102400 eV
Coulomb (Steric+OrbInt) Energy -76.811393 eV
XC Energy -371.805869 eV
Solvation -3.408146 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -371.873069 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007686602
Orthogonalized Fragments: 0.00247031337669
SCF: 0.00392110026107

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-3.34480733 -13.07692465 -2.12630411 13.248665

Quadrupole moment

XX YY ZZ XY XZ YZ
61.36846288 -112.14040691 -170.75046911 -134.02557073 -434.71192331 72.65710785

Timing

Factor
Cpu 646.20066100
System 5.80347100
Elapsed 652.24834394

Input file



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